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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for CHEM017541: Metaflumizone
20056430 -OEChem-10091912393D 52 54 0 0 0 0 0 0 0999 V2000 -2.5855 5.1246 -2.0271 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 3.2503 -2.6869 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 3.4007 -2.3774 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 -0.9392 -2.0480 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 -1.7013 -1.2203 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5793 0.4441 -1.1408 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4086 -0.9736 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -1.7593 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -0.5144 1.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 0.1391 1.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 0.2857 0.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9048 -5.2581 -2.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -0.4282 1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 0.1495 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 1.5942 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -1.4873 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 1.9926 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 3.3460 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 2.5491 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 -1.1258 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 -2.8263 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 4.3009 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 3.9024 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 3.7724 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -2.1034 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3942 -3.8039 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -3.4425 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 -0.0346 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -0.5638 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.9518 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -1.3366 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 -0.6660 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 0.6360 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 -1.6524 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5583 -4.4444 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0129 -0.7781 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 -0.8537 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5911 0.3738 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 1.2490 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 2.2489 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 -0.0858 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -3.1200 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 5.3596 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 4.6459 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 -1.8060 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -4.8435 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 1.1240 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 1.2541 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 1.9707 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -2.1530 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 1.4156 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -2.6681 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 32 1 0 0 0 0 7 36 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 3 0 0 0 10 29 1 0 0 0 0 10 47 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 48 1 0 0 0 0 12 35 3 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 35 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 34 2 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20056430 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 83 136 111 119 86 48 133 9 87 93 40 141 42 150 97 56 80 138 67 149 112 106 147 30 120 108 61 69 129 118 76 146 85 57 58 125 116 91 137 110 13 145 144 101 148 68 114 131 47 74 28 59 70 43 89 8 130 53 128 72 123 109 31 66 143 102 32 21 77 115 33 78 54 35 127 142 26 122 132 103 7 82 12 95 99 96 88 55 140 71 10 124 49 134 52 107 139 92 24 79 113 18 90 27 117 105 75 62 94 37 65 104 73 17 23 39 121 135 15 34 45 81 41 44 100 14 46 63 6 98 60 38 64 22 4 126 5 84 36 29 20 19 11 25 16 51 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 -0.34 10 -0.37 11 -0.55 12 -0.56 13 0.2 14 0.3 15 0.09 16 -0.14 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 1.16 25 -0.15 26 -0.15 27 0.07 28 0.12 29 0.69 3 -0.34 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.48 36 1.3 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 6 -0.34 7 -0.36 8 -0.57 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 donor 1 11 donor 1 12 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 15 17 18 19 22 23 rings 6 16 20 21 25 26 27 rings 6 28 30 31 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0132096E00000001 > <PUBCHEM_MMFF94_ENERGY> 106.7898 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.732 > <PUBCHEM_SHAPE_FINGERPRINT> 11101153 10 17968954088195524972 11315621 246 18273217507952864739 11477941 20 18187368744015580268 11497681 19 18200314458761761834 11607047 191 15911672051088606395 12106331 60 18187369847927911514 12522641 68 17980480066742069801 12717326 25 9655032103381668092 12788726 201 18188752965468594819 13690498 29 18409451375305725770 13782708 43 17774727549576843754 14068700 675 18409726300636858937 14118638 360 17968097495881227490 14202776 33 18335148574635119662 14556957 393 17822301201100872255 14856354 85 16917082039776171099 15021287 119 13902190383126852970 15198563 99 18261663849106676941 15264996 74 18113889429787351485 15444296 7 17894915075900087093 15705408 1 17830431132417444623 15803439 3 17756963646624353685 16989713 51 18413671318361282662 16992828 155 17605277263754513804 17686467 74 18337394967433256096 21424621 283 11242512433013764715 23523788 1 15265959829913685759 25019877 29 18123198896947512301 255183 451 17978217581487530807 4046055 25 18267016335850343143 563151 97 17822291224024284034 6201460 15 16695528484006614399 636775 72 11963396284310602630 > <PUBCHEM_SHAPE_MULTIPOLES> 665.56 20.72 6.75 2.34 55.45 3.04 -1.11 -22.53 -10.61 -16.89 -4.45 -2.39 1.16 -1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1438.177 > <PUBCHEM_SHAPE_VOLUME> 363.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017541: Metaflumizone
